ACS Nano, volume 15, issue 4, pages 6861-6871

Computational Modeling of 2D Materials under High Pressure and Their Chemical Bonding: Silicene as Possible Field-Effect Transistor

Gatti Carlo 3
Publication typeJournal Article
Publication date2021-03-17
Journal: ACS Nano
Quartile SCImago
Q1
Quartile WOS
Q1
Impact factor17.1
ISSN19360851, 1936086X
General Physics and Astronomy
General Materials Science
General Engineering
Abstract
To study the possibility for silicene to be employed as a field-effect transistor (FET) pressure sensor, we explore the chemistry of monolayer and multilayered silicene focusing on the change in hybridization under pressure. Ab initio computations show that the effect of pressure depends greatly on the thickness of the silicene film, but also reveals the influence of real experimental conditions, where the pressure is not hydrostatic. For this purpose, we introduce anisotropic strain states. With pure uniaxial stress applied to silicene layers, a path for sp3 silicon to sp3d silicon is found, unlike with pure hydrostatic pressure. Even with mixed-mode stress (in-plane pressure half of the out-of-plane one), we find no such path. In addition to introducing our theoretical approach to study 2D materials, we show how the hybridization change of silicene under pressure makes it a good FET pressure sensor.

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Tantardini C. et al. Computational Modeling of 2D Materials under High Pressure and Their Chemical Bonding: Silicene as Possible Field-Effect Transistor // ACS Nano. 2021. Vol. 15. No. 4. pp. 6861-6871.
GOST all authors (up to 50) Copy
Tantardini C., Kvashnin A. G., Gatti C., Yakobson B. I., Gonze X. Computational Modeling of 2D Materials under High Pressure and Their Chemical Bonding: Silicene as Possible Field-Effect Transistor // ACS Nano. 2021. Vol. 15. No. 4. pp. 6861-6871.
RIS |
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RIS Copy
TY - JOUR
DO - 10.1021/acsnano.0c10609
UR - https://doi.org/10.1021%2Facsnano.0c10609
TI - Computational Modeling of 2D Materials under High Pressure and Their Chemical Bonding: Silicene as Possible Field-Effect Transistor
T2 - ACS Nano
AU - Gatti, Carlo
AU - Tantardini, Christian
AU - Kvashnin, Alexander G.
AU - Yakobson, Boris I.
AU - Gonze, Xavier
PY - 2021
DA - 2021/03/17 00:00:00
PB - American Chemical Society (ACS)
SP - 6861-6871
IS - 4
VL - 15
SN - 1936-0851
SN - 1936-086X
ER -
BibTex |
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BibTex Copy
@article{2021_Tantardini
author = {Carlo Gatti and Christian Tantardini and Alexander G. Kvashnin and Boris I. Yakobson and Xavier Gonze},
title = {Computational Modeling of 2D Materials under High Pressure and Their Chemical Bonding: Silicene as Possible Field-Effect Transistor},
journal = {ACS Nano},
year = {2021},
volume = {15},
publisher = {American Chemical Society (ACS)},
month = {mar},
url = {https://doi.org/10.1021%2Facsnano.0c10609},
number = {4},
pages = {6861--6871},
doi = {10.1021/acsnano.0c10609}
}
MLA
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MLA Copy
Tantardini, Christian, et al. “Computational Modeling of 2D Materials under High Pressure and Their Chemical Bonding: Silicene as Possible Field-Effect Transistor.” ACS Nano, vol. 15, no. 4, Mar. 2021, pp. 6861-6871. https://doi.org/10.1021%2Facsnano.0c10609.
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